(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one

C15H22O2 — CID 10776069

IUPAC(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESCC1=C2[C@H]([C@H]3[C@@H](CC1=O)C3(C)C)[C@H](C)C[C@@H]2O
InChIInChI=1S/C15H22O2/c1-7-5-11(17)13-8(2)10(16)6-9-14(12(7)13)15(9,3)4/h7,9,11-12,14,17H,5-6H2,1-4H3/t7-,9-,11+,12-,14-/m1/s1
InChIKeyNBURJTWYUXMZMQ-BITPFMKHSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one

(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (PubChem CID 10776069) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
PubChem CID10776069
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESCC1=C2[C@H]([C@H]3[C@@H](CC1=O)C3(C)C)[C@H](C)C[C@@H]2O
InChIInChI=1S/C15H22O2/c1-7-5-11(17)13-8(2)10(16)6-9-14(12(7)13)15(9,3)4/h7,9,11-12,14,17H,5-6H2,1-4H3/t7-,9-,11+,12-,14-/m1/s1
InChIKeyNBURJTWYUXMZMQ-BITPFMKHSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The IUPAC name of (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (CID 10776069) is (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one.
What is the SMILES notation for (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The canonical SMILES for (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is CC1=C2[C@H]([C@H]3[C@@H](CC1=O)C3(C)C)[C@H](C)C[C@@H]2O.
What is the InChIKey of (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The InChIKey is NBURJTWYUXMZMQ-BITPFMKHSA-N. The full InChI is InChI=1S/C15H22O2/c1-7-5-11(17)13-8(2)10(16)6-9-14(12(7)13)15(9,3)4/h7,9,11-12,14,17H,5-6H2,1-4H3/t7-,9-,11+,12-,14-/m1/s1.
What are the key properties of (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is sourced from PubChem (CID 10776069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).